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Compile Data Set for Download or QSAR

Found 566 hits with Last Name = 'yoo' and Initial = 'kh'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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PubMed
0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50355500
PNG
(CHEMBL1908394 | US9695172, GSK461364)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
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Article
PubMed
2.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00533
BindingDB Entry DOI: 10.7270/Q23X8BM3
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069292
PNG
(CHEMBL156082 | N-ethyl-N-cyclopentyl-3-(4-hydrazon...)
Show SMILES CCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22|
Show InChI InChI=1S/C27H33N5O3S/c1-2-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-4-8-22(20)18-24/h3-4,7-8,11-16,18,23,25,31H,2,5-6,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069293
PNG
(CHEMBL440188 | N-methyl-N-n-butyl-3-(4-hydrazonofo...)
Show SMILES CCCCN(C)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:18.19|
Show InChI InChI=1S/C25H31N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23,29H,3-4,15-16,27H2,1-2H3,(H2,26,28)/t23-/m0/s1
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41n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069296
PNG
(CHEMBL347371 | N-(n-propyl)-N-cyclopentyl-3-(4-hyd...)
Show SMILES CCCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:21.23|
Show InChI InChI=1S/C28H35N5O3S/c1-2-17-33(24-9-5-6-10-24)28(34)26(18-20-11-13-22(14-12-20)27(29)31-30)32-37(35,36)25-16-15-21-7-3-4-8-23(21)19-25/h3-4,7-8,11-16,19,24,26,32H,2,5-6,9-10,17-18,30H2,1H3,(H2,29,31)/t26-/m0/s1
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93n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069298
PNG
(CHEMBL434678 | N-methyl-N-cyclohexyl-3-(4-hydrazon...)
Show SMILES CN(C1CCCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:20.22|
Show InChI InChI=1S/C27H33N5O3S/c1-32(23-9-3-2-4-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-5-6-8-22(20)18-24/h5-8,11-16,18,23,25,31H,2-4,9-10,17,29H2,1H3,(H2,28,30)/t25-/m0/s1
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152n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069299
PNG
(CHEMBL155317 | N-(n-butyl)-N-cyclopentyl-3-(4-hydr...)
Show SMILES CCCCN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:22.24|
Show InChI InChI=1S/C29H37N5O3S/c1-2-3-18-34(25-10-6-7-11-25)29(35)27(19-21-12-14-23(15-13-21)28(30)32-31)33-38(36,37)26-17-16-22-8-4-5-9-24(22)20-26/h4-5,8-9,12-17,20,25,27,33H,2-3,6-7,10-11,18-19,31H2,1H3,(H2,30,32)/t27-/m0/s1
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231n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069295
PNG
(CHEMBL348175 | N-methyl-N-cyclopropyl-3-(4-hydrazo...)
Show SMILES CN(C1CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:17.19|
Show InChI InChI=1S/C24H27N5O3S/c1-29(20-11-12-20)24(30)22(14-16-6-8-18(9-7-16)23(25)27-26)28-33(31,32)21-13-10-17-4-2-3-5-19(17)15-21/h2-10,13,15,20,22,28H,11-12,14,26H2,1H3,(H2,25,27)/t22-/m0/s1
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247n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069300
PNG
(CHEMBL350901 | N-hydroxy-N-cyclopentyl-3-(4-hydraz...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(O)C2CCCC2)cc1 |w:1.0|
Show InChI InChI=1S/C25H29N5O4S/c26-24(28-27)19-11-9-17(10-12-19)15-23(25(31)30(32)21-7-3-4-8-21)29-35(33,34)22-14-13-18-5-1-2-6-20(18)16-22/h1-2,5-6,9-14,16,21,23,29,32H,3-4,7-8,15,27H2,(H2,26,28)/t23-/m0/s1
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367n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069297
PNG
(1-[3-[4-amino(amineimino)methylphenyl]-2-(2-naphth...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 |w:1.0|
Show InChI InChI=1S/C26H31N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,30H,1-2,5-6,15-17,28H2,(H2,27,29)/t24-/m0/s1
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1.47E+3n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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3.29E+3n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine trypsin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50069301
PNG
(CHEMBL155311 | N-hydroxyethyl-N-cyclopentyl-3-(4-h...)
Show SMILES NN=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCO)C2CCCC2)cc1 |w:1.0|
Show InChI InChI=1S/C27H33N5O4S/c28-26(30-29)21-11-9-19(10-12-21)17-25(27(34)32(15-16-33)23-7-3-4-8-23)31-37(35,36)24-14-13-20-5-1-2-6-22(20)18-24/h1-2,5-6,9-14,18,23,25,31,33H,3-4,7-8,15-17,29H2,(H2,28,30)/t25-/m0/s1
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7.04E+3n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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2.72E+4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against tissue plasminogen activator


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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4.79E+4n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against human plasmin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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US Patent
n/an/a<0.0400n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a<0.0400n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554464
PNG
(US11332479, Compound 50III)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1c(nc2sccn12)-c1ccc(F)c(O)c1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50585092
PNG
(CHEMBL5087577)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2cccc(O)c2)S1(=O)=O
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TBA

Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 by HotSpot assay relative to control


Bioorg Med Chem Lett 19: 4720-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.066
BindingDB Entry DOI: 10.7270/Q2Z89CG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554470
PNG
(US11332479, Compound 72IV)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1c(nc2occn12)-c1ccc(F)c(O)c1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554469
PNG
(US11332479, Compound 70IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554462
PNG
(US11332479, Compound 46III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccccc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554471
PNG
(US11332479, Compound 73IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccccc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554463
PNG
(US11332479, Compound 48III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554467
PNG
(US11332479, Compound 64IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554460
PNG
(US11332479, Compound 42III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554468
PNG
(US11332479, Compound 65IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50457446
PNG
(CHEMBL4212692)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)|
Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
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National Research Centre (NRC ID: 60014618)

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115493
BindingDB Entry DOI: 10.7270/Q2VX0M3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506637
PNG
(CHEMBL4476226)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCN(CC2)C(C)=O)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ...


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127478
BindingDB Entry DOI: 10.7270/Q2862M5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506637
PNG
(CHEMBL4476226)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCN(CC2)C(C)=O)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of human AXL using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50296896
PNG
((S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydrox...)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1S/C24H23N7O2/c1-15-8-18(10-19(33)9-15)23-20(14-31(30-23)7-5-25)21-11-22(27-12-16(2)32)29-24(28-21)17-4-3-6-26-13-17/h3-4,6,8-11,13-14,16,32-33H,7,12H2,1-2H3,(H,27,28,29)/t16-/m0/s1
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50062357
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 0.620n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.670n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor [696-1022,L858R]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.75n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.75n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506648
PNG
(CHEMBL4445940)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C25H27F3N6O3S/c1-32(38(2,35)36)22-5-3-4-17-15-34(16-20(17)22)23-21(25(26,27)28)14-29-24(31-23)30-18-6-8-19(9-7-18)33-10-12-37-13-11-33/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31)
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n/an/a 0.940n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ...


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435722
PNG
(US10570155, Compound 31III)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C24H21FN6O3S2/c25-17-5-7-19(8-6-17)36(33,34)28-11-2-10-26-23-27-12-9-20(29-23)22-21(16-3-1-4-18(32)15-16)30-24-31(22)13-14-35-24/h1,3-9,12-15,28,32H,2,10-11H2,(H,26,27,29)
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US Patent
n/an/a 0.980n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554457
PNG
(US11332479, Compound 31II)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2ccc(F)c(O)c2)S1(=O)=O
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UniChem
US Patent
n/an/a 0.980n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50585081
PNG
(CHEMBL5086749)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1
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n/an/a 0.980n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50587680
PNG
(CHEMBL5182271)
Show SMILES COCCN1CCN(CCn2ccc(Nc3ncc4-c5c(CC(C)c4n3)nn(C)c5-c3ccccc3)n2)CC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00533
BindingDB Entry DOI: 10.7270/Q23X8BM3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50587677
PNG
(CHEMBL5173501)
Show SMILES C[C@H]1CNC(=O)c2cnn3cc(N[C@H](C)c4cc(F)cc(O1)c4)cnc23 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00533
BindingDB Entry DOI: 10.7270/Q23X8BM3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
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